N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide

C42H47ClN8O7 — CID 146432880

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)
InChIKeyCLCWVSFCPNMSAR-UHFFFAOYSA-N
MW811.34 g/mol
LogP4.39
Rot. Bonds13

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 146432880) has the molecular formula C42H47ClN8O7 and a molecular weight of 811.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID146432880
Molecular FormulaC42H47ClN8O7
Molecular Weight811.34 g/mol
Exact Mass810.33
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)
InChIKeyCLCWVSFCPNMSAR-UHFFFAOYSA-N
XLogP4.39
TPSA187.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 146432880) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is CLCWVSFCPNMSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 811.34 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146432880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).